3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide

C16H15BINO3 — CID 155539188

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(I)c1
InChIInChI=1S/C16H15BINO3/c18-13-5-2-6-14(9-13)19-15(20)8-7-11-3-1-4-12-10-22-17(21)16(11)12/h1-6,9,21H,7-8,10H2,(H,19,20)
InChIKeySXDDHWQWVZNRNX-UHFFFAOYSA-N
MW407.02 g/mol
LogP2.08
Rot. Bonds4

About 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide (PubChem CID 155539188) has the molecular formula C16H15BINO3 and a molecular weight of 407.02 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide
PubChem CID155539188
Molecular FormulaC16H15BINO3
Molecular Weight407.02 g/mol
Exact Mass407.02
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(I)c1
InChIInChI=1S/C16H15BINO3/c18-13-5-2-6-14(9-13)19-15(20)8-7-11-3-1-4-12-10-22-17(21)16(11)12/h1-6,9,21H,7-8,10H2,(H,19,20)
InChIKeySXDDHWQWVZNRNX-UHFFFAOYSA-N
XLogP2.08
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.02
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide (CID 155539188) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide is O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(I)c1.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide?
The InChIKey is SXDDHWQWVZNRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BINO3/c18-13-5-2-6-14(9-13)19-15(20)8-7-11-3-1-4-12-10-22-17(21)16(11)12/h1-6,9,21H,7-8,10H2,(H,19,20).
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide has a molecular weight of 407.02 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-iodophenyl)propanamide is sourced from PubChem (CID 155539188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).